[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate

C19H20ClFN6O5S — CID 166509791

IUPAC[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cnc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2Cl)nc1C
InChIInChI=1S/C19H20ClFN6O5S/c1-5-33(29,30)32-15-9-23-17(25-10(15)2)14-8-24-27(4)18(14)26-19(28)31-11(3)13-6-12(21)7-22-16(13)20/h6-9,11H,5H2,1-4H3,(H,26,28)/t11-/m1/s1
InChIKeyWPIWHITUUWEAQC-LLVKDONJSA-N
MW498.92 g/mol
LogP3.41
Rot. Bonds7

About [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate

[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate (PubChem CID 166509791) has the molecular formula C19H20ClFN6O5S and a molecular weight of 498.92 g/mol. Its IUPAC name is [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate.

Molecular Properties

Compound Name[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate
PubChem CID166509791
Molecular FormulaC19H20ClFN6O5S
Molecular Weight498.92 g/mol
Exact Mass498.09
IUPAC Name[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cnc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2Cl)nc1C
InChIInChI=1S/C19H20ClFN6O5S/c1-5-33(29,30)32-15-9-23-17(25-10(15)2)14-8-24-27(4)18(14)26-19(28)31-11(3)13-6-12(21)7-22-16(13)20/h6-9,11H,5H2,1-4H3,(H,26,28)/t11-/m1/s1
InChIKeyWPIWHITUUWEAQC-LLVKDONJSA-N
XLogP3.41
TPSA138.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate?
The IUPAC name of [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate (CID 166509791) is [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate.
What is the SMILES notation for [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate?
The canonical SMILES for [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate is CCS(=O)(=O)Oc1cnc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2Cl)nc1C.
What is the InChIKey of [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate?
The InChIKey is WPIWHITUUWEAQC-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20ClFN6O5S/c1-5-33(29,30)32-15-9-23-17(25-10(15)2)14-8-24-27(4)18(14)26-19(28)31-11(3)13-6-12(21)7-22-16(13)20/h6-9,11H,5H2,1-4H3,(H,26,28)/t11-/m1/s1.
What are the key properties of [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate?
[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate has a molecular weight of 498.92 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate is sourced from PubChem (CID 166509791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).